[Wien] [Wien2k] [Wien2k users] Cut off energy of alpha-zirconium

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Mon Dec 7 04:03:35 CET 2009


[SuddhasattwaGhosh] Dear Wien2k users 

I was trying to plot the density of states of alpha-zirconium with cut off
energy as -6.0 Ry and Rkmax as 7.00 with number of k-points as 8000. 
Even though, the SCF cycle converged, I could not replicate the DOS of
zirconium given in the literature. 
Now should I decrease the cut off energy to around -5.0 Ry to include the
core electrons or increase the rkmax to replicate the DOS? 

Can anybody also tell me how to figure out ghost bands even when the SCF
cycle has converged? 

Please suggest 
Suddhasattwa Ghosh 




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